N-(4-amino-2-bromophenyl)-N-methanesulfonylmethanesulfonamide - ≥95% , CAS No.1223716-80-0

CAS: 1223716-80-0 Cat. No.: N959157 Molecular Weight: 343.21 PubChem CID: 47002307

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N(C1=C(C=C(C=C1)N)Br)S(=O)(=O)C
• IUPAC Name: N-(4-amino-2-bromophenyl)-N-methylsulfonylmethanesulfonamide
• InChIKey: QHDGUABJZAUFSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H11BrN2O4S2/c1-16(12,13)11(17(2,14)15)8-4-3-6(10)5-7(8)9/h3-5H,10H2,1-2H3
• Isomeric SMILES: CS(=O)(=O)N(C1=C(C=C(C=C1)N)Br)S(=O)(=O)C
• PubChem CID: 47002307
• Molecular Weight: 343.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Aniline and substituted anilines Bromobenzenes Aryl bromides Organosulfonic acids and derivatives Aminosulfonyl compounds Primary amines Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Primary amine - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 343.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 341.934 Da
• Monoisotopic Mass: 341.934 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1